CCCBDB calculation results Page

Home
- All data for one species
- Geometry
  - Experimental
  - Calculated
  - Comparisons
  - Bad Calculations
    - Bad moment of inertia
  - Tutorials and Explanations
    - Angle formulas
- Vibrations
  - Experimental
    - Vibrational frequencies
  - Calculated
    - Frequencies
  - Scale factors
- Reactions
- Entropies
- Ions
  - List Ions
  - Energy
    - Calculated Ionization Energy
    - Compare Ionzation energy
  - Electron Affinity
    - Calculated Electron affinity
    - Compare Electron affinity
  - Proton Affinity
    - Calculated Proton affinity
    - Compare Proton affinity
  - Ionization changes point group
Experimental
Calculated
- Energy
  - Optimized
  - Reaction
    - Reaction Energy 0K
    - Reaction Energy 298K
  - Internal Rotation
  - Orbital
  - Nuclear repulsion energy
  - Correlation
    - Full vs Frozen core energies
    - Partial correlation energies
  - Ion
  - Excited State
  - Basis Set Extrapolation
    - BSE energy
    - BSE Bond lengths
- Geometry
  - Calculated geometry
    - AIM bond orders
    - One type of bond
  - Rotation
  - Point group
  - State symmetry
  - <r2>
    - Sorted by r2
  - Z-matrix
  - Bad Calculations
- Vibrations
  - Frequencies
    - Animated vibrations
    - Anharmonic
  - Zero point energy (ZPE)
  - Scale Factors
  - Bad Calculations
- Electrostatics
  - Charges
  - Dipole
  - Quadrupole
  - Polarizability
  - Spin
    - Spin density
- Entropy and Heat Capacity
- Reaction
  - Reaction Energy 0K
  - Reaction Energy 298K
  - Isodesmic reactions
  - Transition State
- Lookup by property
  - By frequency
Comparisons
- Geometry
- Vibrations
- Energy
  - Reaction
  - Single point vs optimized
  - DFT grid size on energy
  - Semiempirical enthalpy
  - Internal rotation
  - Similar molecules
- Entropy
- Electrostatics
- Ion
Resources
- Info on Results
  - Calculations Done
  - Basis functions used
  - I/O files
- Glossary
- Conversion Forms
- Links
  - NIST Links
  - External links
- Thermochemistry
- Tutorials
  - Vibrations
    - Why scale vibrations
    - Zero-point energies
  - Entropy
    - Methyl rotor entropy
    - Entropy and conformations
  - Energy
  - Electrostatics
    - Dipole parts by point group
    - Quadrupoles
  - Geometry
    - Angle formulas
  - Cost
    - Cost Comparison
    - Timings Comparison
- Bad Calculations
  - Geometry
  - Vibrations
  - Low excited states
  - Oddities
    - NaCN Is not linear
FAQ Help
- Units
  - Choose Units
  - Explanations
- Credits
- Just show me
  - Show me a calculated geometry
- Summary
- Using
- List
  - Recent molecules
    - Choose a few
  - Molecules
  - Geometry
  - Vibrations
    - Big anharmonicity
  - Energy
    - Enthalpy at 0 Kelvin
  - Similar molecules
  - Ions, Dipoles, etc.
- Index of CCCBDB
- Feedback
  - Error form
  - Wants

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS trans	¹A^'
1	2	no	CS cis	¹A^'

	hartrees
Energy at 0K	-191.533961
Energy at 298.15K
HF Energy	-190.827770
Nuclear repulsion energy	103.108468

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3275	3103	7.10
2	A'	3226	3056	1.42
3	A'	3180	3013	5.35
4	A'	2972	2815	81.93
5	A'	1811	1716	186.03
6	A'	1703	1614	3.96
7	A'	1490	1412	7.74
8	A'	1431	1356	4.37
9	A'	1320	1251	1.84
10	A'	1193	1131	34.04
11	A'	934	885	19.68
12	A'	579	549	4.49
13	A'	326	309	10.40
14	A"	1020	966	2.70
15	A"	992	940	38.26
16	A"	910	862	22.08
17	A"	572	542	10.17
18	A"	140	133	5.22

Atom	x (Å)	y (Å)
C1	-0.148	-0.749
C2	0.000	0.722
C3	1.210	1.285
O4	-1.214	-1.322
H5	0.801	-1.315
H6	-0.913	1.304
H7	1.343	2.358
H8	2.109	0.679

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4784	2.4456	1.2095	1.1054	2.1907	3.4461	2.6707
C2	1.4784		1.3343	2.3769	2.1893	1.0830	2.1165	2.1090
C3	2.4456	1.3343		3.5591	2.6324	2.1233	1.0810	1.0839
O4	1.2095	2.3769	3.5591		2.0145	2.6426	4.4804	3.8781
H5	1.1054	2.1893	2.6324	2.0145		3.1305	3.7129	2.3850
H6	2.1907	1.0830	2.1233	2.6426	3.1305		2.4905	3.0858
H7	3.4461	2.1165	1.0810	4.4804	3.7129	2.4905		1.8448
H8	2.6707	2.1090	1.0839	3.8781	2.3850	3.0858	1.8448

All results from a given calculation for CH₂CHCHO (Acrolein)

using model chemistry: CCSD=FULL/TZVP

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
	Home All data for one species Geometry Experimental Experimental Geometries Same bond/angle many molecules Internal Coordinates by type Bond angles Calculated Calculated geometry Rotational constant Moments of inertia Products of moments of inertia BSE Bond lengths Show me a calculated geometry Comparisons Bonds, angles Rotational Constants Products of moments of inertia Point group Bad Calculations Bad moment of inertia Tutorials and Explanations Angle formulas Vibrations Experimental Vibrational frequencies Calculated Frequencies Scale factors Reactions Entropies Ions List Ions Energy Calculated Ionization Energy Compare Ionzation energy Electron Affinity Calculated Electron affinity Compare Electron affinity Proton Affinity Calculated Proton affinity Compare Proton affinity Ionization changes point group Experimental One molecule all properties One property a few molecules Enthalpy of formation Entropy Integrated Heat Capacity Heat Capacity Rotational Constants Vibrational Frequencies Dipole moment Ionization Energy Polarizability Quadrupole Point Groups Geometry Experimental Geometries Internal Coordinates by type Bond angles Rotational Constants Point Groups Diatomic bond lengths Vibrations Vibrational frequencies Diatomic Triatomics Energy Atomization Energy Internal Rotation Electrostatics Dipole Quadrupole Polarizability Reference Data Reference states Spin Splittings Molecules with good enthalpy Enthalpy at 0 Kelvin Calculated Energy Optimized Energy Energy 298K Minimum conformation Hydrogen bonds H bond with counterpoise Reaction Reaction Energy 0K Reaction Energy 298K Internal Rotation Barriers to internal rotation Rotational barrier and dipole Rotational Barrier 2 molecules Orbital HOMO LUMO gap HOMO Orbital Energies Nuclear repulsion energy Correlation Full vs Frozen core energies Partial correlation energies Ion Calculated Ionization Energy Vertical ionization Energy Calculated Electron affinity Calculated Proton affinity Atom charge differences Excited State Singlet triplet gap Electronic state Transition state Basis Set Extrapolation BSE energy BSE Bond lengths Geometry Calculated geometry AIM bond orders One type of bond Rotation Rotational constant Products of moments of inertia Moments of inertia Inertial defects Second moments Point group State symmetry <r2> Sorted by r2 Z-matrix Bad Calculations Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Frequencies Animated vibrations Anharmonic Zero point energy (ZPE) Scale Factors Scale factors Scale factor uncertainty Calculate a scale factor Why scale vibrations Set scaling factors Bad Calculations Bad Vib. HF vs MP2 Bad vib. Calc. vs exp. Big anharmonicity Electrostatics Charges Mulliken CHELP Aim ESP Dipole Dipole Dipole angle Dipole calculation types Quadrupole Polarizability Spin Spin density Entropy and Heat Capacity Entropy Reaction entropy Heat Capacity Reaction Reaction Energy 0K Reaction Energy 298K Isodesmic reactions Transition State Transition state Transition state frequencies Transition state geometries IRC Lookup by property By frequency Comparisons Geometry Bonds, angles Bond, angle, or dihedral DFT grid size on point group DFT grid on bond length Core correlation - bond length Same bond/angle many molecules Isoelectronic diatomics Isoelectronic triatomic angles Average bond lengths Rotation Rotational Constants Products of moments of inertia Point group Vibrations Vibrations 2 calculations Frequency differences One frequency Zero point energy Intensity Intensity for one mode Vibrational intensities Reduced mass comparison Anharmonic Triatomic Scale factors Energy Reaction Reaction Energy 0K Reaction Energy 298K Atomization 0K Atomization 298K Single point vs optimized DFT grid size on energy Semiempirical enthalpy Internal rotation Similar molecules Conformation Sets of isomers Sets of tautomers Isomers Entropy Entropy Heat capacity Entropy of several molecules Integrated heat capacity Reaction entropy Electrostatics Dipole Polarizability Several molecules Quadrupole Ion Compare Ionzation energy Koopman ionization energy Koopman IE for a few molecules Compare Electron affinity Compare Proton affinity Protonation Site Resources Info on Results Calculations Done Method and basis set List molecules One molecule Multiple conformers, states Multiple conformers, states Basis functions used I/O files Input/output files MOL file Z-matrix wfn files Glossary Conversion Forms B to I, I to B Angle formulas Integrated heat Capacity Calculating Enthalpy Links NIST Links NIST webbook bibliographic data CCCBDB Experimental data External links Basis Set Exchange Computational Chemistry List Thermochemistry in Gaussian Minnesota Database Collection Benchmark Energy and Geometry Point Groups Thermochemistry Thermochemistry Molecules with good enthalpy A → B + C Reference states Tutorials Vibrations Why scale vibrations Zero-point energies Entropy Methyl rotor entropy Entropy and conformations Energy Getting enthalpy of formation Vertical vs adiabatic IE Thermo from calculations Electrostatics Dipole parts by point group Quadrupoles Geometry Angle formulas Cost Cost Comparison Timings Comparison Bad Calculations Geometry Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Bad vib. Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
You are here: Calculated > Energy > Optimized > Energy

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.708	C1	C2	H6	116.740
C2	C1	O4	124.019	C2	C1	H5	115.075
C2	C3	H7	122.040	C2	C3	H8	121.063
C3	C2	H6	122.551	O4	C1	H5	120.906
H7	C3	H8	116.896

	hartrees
Energy at 0K	-191.531090
Energy at 298.15K
HF Energy	-190.824638
Nuclear repulsion energy	104.632064

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3286	3114	3.11
2	A'	3213	3045	9.92
3	A'	3190	3022	5.32
4	A'	2994	2837	118.74
5	A'	1806	1712	101.23
6	A'	1703	1614	38.33
7	A'	1471	1394	24.57
8	A'	1468	1390	11.25
9	A'	1333	1263	1.53
10	A'	1088	1031	3.76
11	A'	940	891	57.10
12	A'	693	656	11.88
13	A'	293	277	6.42
14	A"	1010	957	5.49
15	A"	991	939	39.01
16	A"	896	849	13.08
17	A"	520	493	9.47
18	A"	98	93	6.64

Atom	x (Å)	y (Å)
C1	-0.890	-0.296
C2	0.000	0.897
C3	1.329	0.779
O4	-0.493	-1.439
H5	-1.972	-0.083
H6	-0.483	1.867
H7	1.973	1.647
H8	1.794	-0.198

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4882	2.4654	1.2102	1.1029	2.2010	3.4602	2.6859
C2	1.4882		1.3340	2.3879	2.2018	1.0837	2.1111	2.1018
C3	2.4654	1.3340		2.8710	3.4113	2.1132	1.0810	1.0822
O4	1.2102	2.3879	2.8710		2.0067	3.3065	3.9511	2.6029
H5	1.1029	2.2018	3.4113	2.0067		2.4532	4.3077	3.7679
H6	2.2010	1.0837	2.1132	3.3065	2.4532		2.4661	3.0739
H7	3.4602	2.1111	1.0810	3.9511	4.3077	2.4661		1.8534
H8	2.6859	2.1018	1.0822	2.6029	3.7679	3.0739	1.8534

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.656	C1	C2	H6	116.816
C2	C1	O4	124.160	C2	C1	H5	115.563
C2	C3	H7	121.541	C2	C3	H8	120.540
C3	C2	H6	121.528	O4	C1	H5	120.276
H7	C3	H8	117.919

All results from a given calculation for CH2CHCHO (Acrolein)

using model chemistry: CCSD=FULL/TZVP

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₂CHCHO (Acrolein)